2-amino-4-(2,6-dimethoxyphenyl)-6-(2-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 619074
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c(c(nc(c1)c1c(OC)cccc1)N)C#N)c1c(OC)cccc1OC
• Canonical SMILES: COc1ccccc1c1nc(N)c(c(c1)c1c(OC)cccc1OC)C#N
• InChI: InChI=1S/C21H19N3O3/c1-25-17-8-5-4-7-13(17)16-11-14(15(12-22)21(23)24-16)20-18(26-2)9-6-10-19(20)27-3/h4-11H,1-3H3,(H2,23,24)
• InChIKey: RFRBHZRKRAMSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2,6-dimethoxyphenyl)-6-(2-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,6-dimethoxyphenyl)-6-(2-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2,6-dimethoxyphenyl)-6-(2-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.05776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5844476
• LogD (pH = 7.4): 3.584488
• Log P: 3.5844884
• 摩尔折射率: 103.9266 cm^3
• 极化性: 41.90371 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.09
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5